3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid

C38H35NO9 — CID 168830107

IUPAC3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid
SMILESCOc1ccc(C(O[C@@H]2C3OC(C4C(=O)N(c5ccc(CCC(=O)O)cc5)C(=O)C43)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H35NO9/c1-45-27-17-11-24(12-18-27)38(23-6-4-3-5-7-23,25-13-19-28(46-2)20-14-25)48-35-32(42)33-30-31(34(35)47-33)37(44)39(36(30)43)26-15-8-22(9-16-26)10-21-29(40)41/h3-9,11-20,30-35,42H,10,21H2,1-2H3,(H,40,41)/t30?,31?,32-,33?,34?,35-/m0/s1
InChIKeyHRIBQQZEALMJMO-ONWJGUKOSA-N
MW649.70 g/mol
LogP4.35
Rot. Bonds11

About 3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid

3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid (PubChem CID 168830107) has the molecular formula C38H35NO9 and a molecular weight of 649.70 g/mol. Its IUPAC name is 3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid
PubChem CID168830107
Molecular FormulaC38H35NO9
Molecular Weight649.70 g/mol
Exact Mass649.23
IUPAC Name3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid
SMILESCOc1ccc(C(O[C@@H]2C3OC(C4C(=O)N(c5ccc(CCC(=O)O)cc5)C(=O)C43)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H35NO9/c1-45-27-17-11-24(12-18-27)38(23-6-4-3-5-7-23,25-13-19-28(46-2)20-14-25)48-35-32(42)33-30-31(34(35)47-33)37(44)39(36(30)43)26-15-8-22(9-16-26)10-21-29(40)41/h3-9,11-20,30-35,42H,10,21H2,1-2H3,(H,40,41)/t30?,31?,32-,33?,34?,35-/m0/s1
InChIKeyHRIBQQZEALMJMO-ONWJGUKOSA-N
XLogP4.35
TPSA131.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.70
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid (CID 168830107) is 3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid is COc1ccc(C(O[C@@H]2C3OC(C4C(=O)N(c5ccc(CCC(=O)O)cc5)C(=O)C43)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid?
The InChIKey is HRIBQQZEALMJMO-ONWJGUKOSA-N. The full InChI is InChI=1S/C38H35NO9/c1-45-27-17-11-24(12-18-27)38(23-6-4-3-5-7-23,25-13-19-28(46-2)20-14-25)48-35-32(42)33-30-31(34(35)47-33)37(44)39(36(30)43)26-15-8-22(9-16-26)10-21-29(40)41/h3-9,11-20,30-35,42H,10,21H2,1-2H3,(H,40,41)/t30?,31?,32-,33?,34?,35-/m0/s1.
What are the key properties of 3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid?
3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid has a molecular weight of 649.70 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 168830107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).